Lattice dynamics and lattice thermal conductivity of thorium dicarbide

Zongmeng Liao; Ping Huai; Wujie Qiu; Xuezhi Ke; Wenqing Zhang; Zhiyuan Zhu

doi:10.1016/j.jnucmat.2014.07.060

Lattice dynamics and lattice thermal conductivity of thorium dicarbide

Zongmeng Liao, Ping Huai, Wujie Qiu, Xuezhi Ke, Wenqing Zhang, Zhiyuan Zhu

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The elastic and thermodynamic properties of ThC₂ with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C ₂ dimer in ThC₂ is similar to that of a free standing C₂ dimer. This indicates that the C₂ dimer in ThC ₂ is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC₂ was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC₂ contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

Original language	English
Pages (from-to)	142-148
Number of pages	7
Journal	Journal of Nuclear Materials
Volume	454
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2014.07.060
State	Published - 19 Aug 2014

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title = "Lattice dynamics and lattice thermal conductivity of thorium dicarbide",

abstract = "The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C 2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC 2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29\% and 17\%, respectively.",

author = "Zongmeng Liao and Ping Huai and Wujie Qiu and Xuezhi Ke and Wenqing Zhang and Zhiyuan Zhu",

year = "2014",

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doi = "10.1016/j.jnucmat.2014.07.060",

language = "英语",

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pages = "142--148",

journal = "Journal of Nuclear Materials",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Lattice dynamics and lattice thermal conductivity of thorium dicarbide

AU - Liao, Zongmeng

AU - Huai, Ping

AU - Qiu, Wujie

AU - Ke, Xuezhi

AU - Zhang, Wenqing

AU - Zhu, Zhiyuan

PY - 2014/8/19

Y1 - 2014/8/19

N2 - The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C 2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC 2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

AB - The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C 2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC 2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

UR - https://www.scopus.com/pages/publications/84906350538

U2 - 10.1016/j.jnucmat.2014.07.060

DO - 10.1016/j.jnucmat.2014.07.060

M3 - 文章

AN - SCOPUS:84906350538

SN - 0022-3115

VL - 454

SP - 142

EP - 148

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1-3

ER -

Lattice dynamics and lattice thermal conductivity of thorium dicarbide

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